awesome-drug-pair-scoring

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

LLM Agent that leverages cheminformatics tools to provide informed responses.

PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.

Message Passing Neural Networks for Molecule Property Prediction

A deep learning package for many-body potential energy representation and molecular dynamics

The electronic structure package for quantum computers.

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Quantum chemistry and solid state physics software package

SchNetPack - Deep Neural Networks for Atomistic Systems

A curated list of Cheminformatics libraries and software.